[molpro-user] Compiling molpro2009.1 for AMD

[Andy May]

Holger (& Jo)

I have just tested with ifort 11.0.074, currently the most recent
version we have installed, and all of the testjobs run fine with this
version.

Problems with testjobs h2o_cc2 and h2odimer_lccsdt1b have been seen on
other systems and are already subject to bug reports.

The hang up failures have never been seen before and this probably means
that ifort 11.1 either exposes bugs not seen with earlier versions of
the compiler, or contains a bug itself (most likely overly aggressive
optimization), or a combination of both.

I will get a copy of ifort 11.1 and then see if I can find the problem
for you.

Best wishes,

Andy

On 08/12/09 15:44, Holger Naundorf wrote:
> Hello,
> I have built molpro 2009.1 (p26) on an AMD Opteron machine using the
> Intel 11.1 compilers. This Version was serial and not using any external
> BLAS/Lapack. The compiling went without any hitch, but I get several
> tests which fail, namely:
> 
> cpp.test        
> hybrid_dft_ci.test    
> tl_so_i.test
> h2f_merge.test  
> tlbr_mp2_dft_so.test
> 
> do not give any error message, simply continue running - right now I
> have not noted where exactely they stop, but they stop doing anything
> and just stay at 100% CPU and do not terminate. 
> 
> h2o_cc2.test 
> has some I/O trouble:
> 
> h2o_cc2.errout
> READM:  RECORD=    6100.7  EXTENSION= 0  OFFSET=          0.  ADDRESS=
> 16130.  LEN=          47  IMPLEMENTATION=df
> CURRENT WRITTEN FILE LENGTH:    15519.TRYING TO READ UP TO ADDRESS:
> 16177.
> ? Error
> ? Trying to read beyond end of file
> ? The problem occurs in readm
> 
> and h2odimer_lccsdt1b.test has a too large error:
> 
>  Results for job h2odimer_lccsdt1b.test
>  ERRORS DETECTED in h2odimer_lccsdt1b.test Max error for
> energy=1.91403464D-06                                                                              
>  PROG              E                E-EOLD
>  LCCSDT-1b0   -152.4901737   -1.68045020D-06
>  LCCSD(T0)    -152.4900905   -3.77241349D-10
>  LCCSDT-1b1   -152.4903618   -1.91403464D-06
>  LCCSD(T1)    -152.4902679   -3.51633389D-09
>  LCCSDT-1b    -152.4903951    8.09356806D-07
>  LCCSD(T)     -152.4903014   -3.28208216D-09
>                                                                               
>                                                                               
>         LCCSD(T)       LCCSDT-1B        LCCSD(T)       LCCSDT-1B
> LCCSD(T)       LCCSDT-1B        HF-SCF
>    -152.49030144   -152.49039507   -152.49026787   -152.49036177
> -152.49009050   -152.49017366   -152.06213916
> 
> Are these bugs other people have already seen and can give some hints
> what might cause them (compiler versions/switches etc)? 
> 
> Regards,
> Holger Naundorf
>